GENERAL INFO

Title: 000268609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1010.97594094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 -2.7103 0.1246 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1585 -117.2594 -137.3584 0.1725 0.0031 -0.9255

JOB |

Energies

Energy Value Units
SCF Done: -1010.97593603 Eh
Zero-point correction 0.269749 Eh
Thermal correction to Energy 0.288307 Eh
Thermal correction to Enthalpy 0.289251 Eh
Thermal correction to Gibbs Free Energy 0.221946 Eh
Sum of electronic and zero-point Energies -1010.706187 Eh
Sum of electronic and thermal Energies -1010.687629 Eh
Sum of electronic and thermal Enthalpies -1010.686685 Eh
Sum of electronic and thermal Free Energies -1010.753990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 -2.7132 -0.0005 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1575 -116.9250 -137.4008 0.1640 0.0059 -0.0172

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